Try beta.chemspider
3,5-Bis({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid
CC(C)(C)OC(=O)Nc1cc(cc(c1)NC(=O)OC(C)(C)C)C(=O)O
InChI=1S/C17H24N2O6/c1-16(2,3)24-14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
SSZRVVHPLPWQCW-UHFFFAOYSA-N
CSID:1236728, http://www.chemspider.com/Chemical-Structure.1236728.html (accessed 01:30, May 3, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.74 (Adapted Stein & Brown method) Melting Pt (deg C): 171.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-008 (Modified Grain method) Subcooled liquid VP: 8.34E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.398 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.156E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -12.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5479 Biowin2 (Non-Linear Model) : 0.2689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9906 (months ) Biowin4 (Primary Survey Model) : 3.4275 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1161 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3305 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000111 Pa (8.34E-007 mm Hg) Log Koa (Koawin est ): 15.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.027 Octanol/air (Koa) model: 1.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.494 Mackay model : 0.683 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.5237 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.3 Log Koc: 2.027 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.229E-003 L/mol-sec Kb Half-Life at pH 8: 17.867 years Kb Half-Life at pH 7: 178.675 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 1.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.091E+010 hours (2.954E+009 days) Half-Life from Model Lake : 7.735E+011 hours (3.223E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.68e-007 1.27 1000 Water 9.08 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.932 1.3e+004 0 Persistence Time: 2.84e+003 hr
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